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4-Bromobutanoyl Chloride
CAS: 927-58-2 | C4H6BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
927-58-2
Molecular Formula:
C4H6BrClO
Molecular Mass:
185.45 g/mol
Names and Synonyms:
4-Bromobutanoyl Chloride
Butanoyl chloride, 4-bromo-
Butyryl chloride, 4-bromo-
4-Bromobutanoyl chloride
γ-Bromobutyryl chloride
4-Bromobutyryl chloride
4-Bromobutanoic acid chloride
ω-Bromobutanoyl chloride
4-Bromobutyroylic chloride
Identifiers:
SMILES:
O=C(Cl)CCCBr
InChI:
InChI=1S/C4H6BrClO/c5-3-1-2-4(6)7/h1-3H2
Key Properties
Boiling Point
101 °C @ Press: 37 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.45 g/mol | CAS Common Chemistry |
| 185.448 g/mol | RDKit | |
| 183.929054592 g/mol | RDKit | |
| Boiling Point | 101 °C @ Press: 37 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H6BrClO/c5-3-1-2-4(6)7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LRTRXDSAJLSRTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromobutanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9268999999999998 | RDKit |
| Molar Refractivity | 33.888 | RDKit |
